Molecule card · MolClass #42047
24782230
24782230: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24782230Mitochondrial Fusion · compound_name
- MolClass ID
- 42047
- InChIKey
- ZJVSMNUQLFPGLA-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nncc(NCCc1ccccc1)c2Cl
- Standard InChI
- InChI=1S/C12H12ClN3O/c13-11-10(8-15-16-12(11)17)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,14,16,17)
- Stored Murcko scaffold
- n1ncc(cc1)NCCc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 24784519#45742
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.398
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24782230